# proto-file: third_party/google_research/google_research/smu/dataset.proto
# proto-message: MultipleMolecules
molecules {
mol_id: 79308002
ini_geo {
  atompos {
    x: 1.389894
    y: 2.266916
    z: -0.653656
  }
  atompos {
    x: -2.629743
    y: -0.067463
    z: 0.692207
  }
  atompos {
    x: 1.438648
    y: -2.470439
    z: -0.024566
  }
  atompos {
    x: -1.36665
    y: -2.251987
    z: -0.690506
  }
  atompos {
    x: 2.662435
    y: 0.054424
    z: 0.674821
  }
  atompos {
    x: -1.410681
    y: 2.471384
    z: 0.036094
  }
  atompos {
    x: 2.352709
    y: 4.038912
    z: -0.182737
  }
  atompos {
    x: 1.575087
    y: 2.023141
    z: -2.704765
  }
  atompos {
    x: -4.650427
    y: -0.004157
    z: 0.243775
  }
  atompos {
    x: -2.489525
    y: -0.387583
    z: 2.736323
  }
  atompos {
    x: 2.437936
    y: -3.31269
    z: -1.633479
  }
  atompos {
    x: 1.684124
    y: -3.786444
    z: 1.557323
  }
  atompos {
    x: -1.566205
    y: -1.966071
    z: -2.734812
  }
  atompos {
    x: -2.326253
    y: -4.033432
    z: -0.249444
  }
  atompos {
    x: 4.679907
    y: 0.000756
    z: 0.211082
  }
  atompos {
    x: 2.536579
    y: 0.332403
    z: 2.72593
  }
  atompos {
    x: -2.421117
    y: 3.346516
    z: -1.547875
  }
  atompos {
    x: -1.645007
    y: 3.754508
    z: 1.646896
  }
  energy {
    val: -235.626685
  }
  gnorm {
    val: 0.010946
  }
}
opt_geo {
  atompos {
    x: 1.378476
    y: 2.227332
    z: -0.70946
  }
  atompos {
    x: -2.589365
    y: -0.078428
    z: 0.747194
  }
  atompos {
    x: 1.445666
    y: -2.482537
    z: -0.024551
  }
  atompos {
    x: -1.355664
    y: -2.211225
    z: -0.745637
  }
  atompos {
    x: 2.622514
    y: 0.064263
    z: 0.730309
  }
  atompos {
    x: -1.417756
    y: 2.483458
    z: 0.036573
  }
  atompos {
    x: 2.375783
    y: 4.009104
    z: -0.378861
  }
  atompos {
    x: 1.538892
    y: 1.854138
    z: -2.743027
  }
  atompos {
    x: -4.634386
    y: -0.043118
    z: 0.438329
  }
  atompos {
    x: -2.325684
    y: -0.442147
    z: 2.771667
  }
  atompos {
    x: 2.491464
    y: -3.297794
    z: -1.615011
  }
  atompos {
    x: 1.643437
    y: -3.824686
    z: 1.539923
  }
  atompos {
    x: -1.530235
    y: -1.79607
    z: -2.769884
  }
  atompos {
    x: -2.350789
    y: -3.999504
    z: -0.444978
  }
  atompos {
    x: 4.665287
    y: 0.035431
    z: 0.406261
  }
  atompos {
    x: 2.373267
    y: 0.386207
    z: 2.763666
  }
  atompos {
    x: -2.474602
    y: 3.331055
    z: -1.529494
  }
  atompos {
    x: -1.604594
    y: 3.793214
    z: 1.629593
  }
  energy {
    val: -235.627738
  }
  gnorm {
    val: 6.4e-05
  }
  enuc {
    val: 256.802002
  }
  brot {
    val: [2566.826, 4192.034, 4431.383]
  }
}
prop {
  calc {
    status: 1
    fate: FATE_SUCCESS_NEUTRAL_WARNING_LOW
    which_database: STANDARD
  }
  vib_intens {
    val: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.4, 0.0, 0.7, 2.0, 2.8, 0.0, 1.8, 2.6, 0.0, 0.0, 2.0, 0.0, 0.6, 0.0, 0.0, 0.2, 1.9, 0.3, 0.0, 0.0, 1.9, 0.5, 0.1, 0.0, 0.1, 0.5, 0.0, 0.1, 0.6, 6.1, 7.0, 16.5, 0.0, 24.9, 14.3, 0.0, 64.4, 0.1, 72.2, 16.4, 41.1, 69.0, 0.0, 84.1, 122.0]
  }
  spe_std_pbe0d3_6311gd {
    val: -235.627738
  }
  spe_check_pbe0_6311gd_tmol {
    val: -235.620086
  }
  spe_check_pbe0_6311gd_mrcc {
    val: -235.620085
  }
  spe_check_pbe0_6311gd_orca {
    val: -235.620186
  }
  spe_stdcat_pbe0_6311gd_tmol {
    val: -235.243329
  }
  spe_stdcat_pbe0_6311gd_mrcc {
    val: -235.24325
  }
  spe_stdcat_pbe0_6311gd_orca {
    val: -235.244233
  }
  spe_std_pbe0_augpc1 {
    val: -235.542839
  }
  spe_std_hf_631gd {
    val: -234.195332
  }
  spe_std_b3lyp_631ppgdp {
    val: -235.887604
  }
  spe_std_b3lyp_augpcs1 {
    val: -235.818428
  }
  spe_std_pbe0_631ppgdp {
    val: -235.595085
  }
  spe_std_pbe0_augpcs1 {
    val: -235.524599
  }
  spe_std_hf_tzvp {
    val: -234.26879
  }
  spe_std_mp2_tzvp {
    val: -235.169587
  }
  spe_std_cc2_tzvp {
    val: -235.177744
  }
  spe_std_hf_3 {
    val: -234.274727
  }
  spe_std_mp2_3 {
    val: -235.319308
  }
  spe_std_hf_4 {
    val: -234.2892
  }
  spe_std_mp2_4 {
    val: -235.397146
  }
  spe_std_hf_34 {
    val: -234.292727
  }
  spe_std_mp2_34 {
    val: -235.453219
  }
  spe_std_hf_cvtz {
    val: -234.275935
  }
  spe_std_mp2full_cvtz {
    val: -235.611902
  }
  spe_std_hf_2sp {
    val: -234.092959
  }
  spe_std_mp2_2sp {
    val: -234.629611
  }
  spe_std_ccsd_2sp {
    val: -234.700996
  }
  spe_std_ccsd_t_2sp {
    val: -234.715744
  }
  spe_std_hf_2sd {
    val: -234.17661
  }
  spe_std_mp2_2sd {
    val: -234.954052
  }
  spe_std_ccsd_2sd {
    val: -235.026766
  }
  spe_std_ccsd_t_2sd {
    val: -235.051605
  }
  spe_std_hf_3psd {
    val: -234.207518
  }
  spe_std_mp2_3psd {
    val: -235.073932
  }
  spe_std_ccsd_3psd {
    val: -235.140307
  }
  spe_comp_b5 {
    val: -235.835818
  }
  spe_comp_b6 {
    val: -235.832067
  }
  vib_zpe {
    val: 107.49
  }
  orb_ehomo_pbe0_6311gd {
    val: -0.30428
  }
  orb_elumo_pbe0_6311gd {
    val: 0.04826
  }
  orb_ehomo_pbe0_augpc1 {
    val: -0.30378
  }
  orb_elumo_pbe0_augpc1 {
    val: -0.00332
  }
  orb_ehomo_pbe0_631ppgdp {
    val: -0.30255
  }
  orb_elumo_pbe0_631ppgdp {
    val: -0.00013
  }
  orb_ehomo_pbe0_augpcs1 {
    val: -0.30392
  }
  orb_elumo_pbe0_augpcs1 {
    val: -0.00329
  }
  orb_ehomo_b3lyp_631ppgdp {
    val: -0.29659
  }
  orb_elumo_b3lyp_631ppgdp {
    val: -0.00888
  }
  orb_ehomo_b3lyp_augpcs1 {
    val: -0.29823
  }
  orb_elumo_b3lyp_augpcs1 {
    val: -0.01093
  }
  orb_ehomo_hf_631gd {
    val: -0.42436
  }
  orb_elumo_hf_631gd {
    val: 0.2181
  }
  orb_ehomo_hf_tzvp {
    val: -0.42531
  }
  orb_elumo_hf_tzvp {
    val: 0.13723
  }
  orb_ehomo_hf_3 {
    val: -0.4249
  }
  orb_elumo_hf_3 {
    val: 0.1375
  }
  orb_ehomo_hf_4 {
    val: -0.42501
  }
  orb_elumo_hf_4 {
    val: 0.11225
  }
  orb_ehomo_hf_cvtz {
    val: -0.42493
  }
  orb_elumo_hf_cvtz {
    val: 0.13733
  }
  exc_ene_cc2_tzvp {
    val: [0.31994, 0.32205, 0.32444, 0.34598, 0.35027]
  }
  exc_os_cc2_tzvp {
    val: [0.0, 0.00384, 0.00461, 0.04629, 0.02596]
  }
  nmr_pbe0_631ppgdp {
    val: [176.1024, 176.0768, 173.8048, 176.096, 176.0832, 173.8048, 30.2032, 30.1808, 30.2064, 30.1856, 30.0752, 30.0752, 30.1824, 30.2048, 30.2064, 30.1856, 30.0752, 30.0736]
    prec: [0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016]
  }
  nmr_pbe0_augpcs1 {
    val: [165.984, 165.9648, 163.6288, 165.9904, 165.9648, 163.6224, 30.0176, 30.0256, 30.016, 30.0208, 29.8816, 29.8784, 30.0256, 30.0176, 30.016, 30.0208, 29.8816, 29.88]
    prec: [0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016]
  }
  nmr_b3lyp_631ppgdp {
    val: [170.848, 170.8224, 168.4992, 170.8416, 170.8288, 168.5056, 30.28, 30.2352, 30.2816, 30.24, 30.1456, 30.144, 30.2352, 30.28, 30.2816, 30.24, 30.1456, 30.144]
    prec: [0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016]
  }
  nmr_b3lyp_augpcs1 {
    val: [159.4432, 159.4112, 157.0432, 159.4432, 159.4112, 157.0368, 30.1088, 30.112, 30.1072, 30.1088, 29.9776, 29.976, 30.1136, 30.1088, 30.1072, 30.1088, 29.9776, 29.976]
    prec: [0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0064, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016, 0.0016]
  }
  chg_mul_pbe0_augpc1 {
    val: [-0.4454, -0.4453, -0.4074, -0.4456, -0.4458, -0.4078, 0.103, 0.3239, 0.1035, 0.3239, 0.2218, 0.2227, 0.3239, 0.103, 0.1034, 0.3239, 0.2217, 0.2227]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_mul_hf_631gd {
    val: [-0.3287, -0.3287, -0.3118, -0.3287, -0.3287, -0.3118, 0.1656, 0.1582, 0.1656, 0.1582, 0.1608, 0.1608, 0.1582, 0.1656, 0.1656, 0.1582, 0.1608, 0.1608]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_loe_pbe0_augpc1 {
    val: [-0.1775, -0.1774, -0.1661, -0.1775, -0.1774, -0.1662, 0.087, 0.087, 0.087, 0.087, 0.0865, 0.0866, 0.087, 0.0869, 0.087, 0.087, 0.0866, 0.0866]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_loe_hf_631gd {
    val: [-0.2343, -0.2343, -0.2323, -0.2343, -0.2343, -0.2323, 0.1194, 0.114, 0.1194, 0.114, 0.1171, 0.117, 0.114, 0.1194, 0.1194, 0.114, 0.1171, 0.117]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_nat_pbe0_augpc1 {
    val: [-0.4442, -0.4441, -0.4362, -0.4441, -0.4441, -0.4363, 0.2277, 0.2148, 0.2276, 0.2148, 0.2198, 0.2198, 0.2148, 0.2277, 0.2276, 0.2148, 0.2198, 0.2198]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_nat_hf_631gd {
    val: [-0.4355, -0.4355, -0.4303, -0.4355, -0.4355, -0.4303, 0.2237, 0.2101, 0.2237, 0.2101, 0.2168, 0.2168, 0.2101, 0.2237, 0.2237, 0.2101, 0.2168, 0.2168]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_esp_pbe0_augpc1 {
    val: [-0.008, -0.0076, -0.0553, -0.0078, -0.0058, -0.0532, 0.0015, 0.0168, 0.0013, 0.0172, 0.0165, 0.0164, 0.0171, 0.0016, 0.0011, 0.0164, 0.0159, 0.0158]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  chg_esp_hf_631gd {
    val: [0.0028, 0.0036, -0.0487, 0.0025, 0.0048, -0.047, -0.0039, 0.012, -0.0041, 0.0122, 0.0127, 0.0126, 0.0123, -0.0037, -0.0042, 0.0116, 0.0122, 0.0122]
    prec: [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001]
  }
  elec_pol_pbe0_augpc1 {
    xx: 73.01685
    yy: 73.43545
    zz: 63.69406
    xy: -0.36189
    xz: -0.03639
    yz: 0.10174
  }
  elec_dip_pbe0_augpc1 {
    x: -4e-05
    y: -0.0
    z: -0.0
  }
  elec_dip_hf_631gd {
    y: -0.0
    z: -3e-05
  }
  elec_qua_pbe0_augpc1 {
    xx: -30.03893
    yy: -30.15768
    zz: -29.697
    xy: 0.10307
    xz: 0.00224
    yz: -0.00524
  }
  elec_qua_hf_631gd {
    xx: -30.18413
    yy: -30.29203
    zz: -29.78086
    xy: 0.09334
    xz: 0.00237
    yz: -0.00559
  }
  elec_oct_pbe0_augpc1 {
    xxx: -1.27645
    yyy: -0.08998
    zzz: -0.50714
    xxy: 0.01033
    xxz: -1.69132
    xyy: -0.43452
    yyz: 1.33952
    xzz: -0.38667
    yzz: 0.01073
    xyz: 0.87775
  }
  elec_oct_hf_631gd {
    xxx: -1.28196
    yyy: -0.09006
    zzz: -0.50999
    xxy: 0.00964
    xxz: -1.67944
    xyy: -0.43616
    yyz: 1.33089
    xzz: -0.3877
    yzz: 0.01055
    xyz: 0.87221
  }
  wf_diag_d1_2sp {
    val: 0.0134
  }
  wf_diag_t1_2sp {
    val: 0.0058
  }
  wf_diag_t1_2sd {
    val: 0.0089
  }
  wf_diag_t1_3psd {
    val: 0.0107
  }
  spe_comp_eccsd {
    val: -235.495035
  }
  at2_gen_t1_exc {
    val: 0.0007
  }
  at2_gen_bsr_left {
    val: " molecule +  6 CH4"
  }
  at2_gen_bsr_right {
    val: " 6 H3C-CH3"
  }
  at2_std_b5_ereac {
    val: 5.33
  }
  at2_um_b5_ereac {
    val: 5.06
  }
  at2_um_b5_ereac_unc {
    val: 0.58
  }
  at2_std_b6_ereac {
    val: 5.33
  }
  at2_um_b6_ereac {
    val: 5.01
  }
  at2_um_b6_ereac_unc {
    val: 1.22
  }
  at2_std_eccsd_ereac {
    val: 5.01
  }
  at2_um_eccsd_ereac {
    val: 5.76
  }
  at2_um_eccsd_ereac_unc {
    val: 3.1
  }
  at2_std_b5_eae {
    val: 1759.03
  }
  at2_um_b5_eae {
    val: 1759.19
  }
  at2_um_b5_eae_unc {
    val: 0.94
  }
  at2_std_b6_eae {
    val: 1759.02
  }
  at2_um_b6_eae {
    val: 1759.15
  }
  at2_um_b6_eae_unc {
    val: 1.43
  }
  at2_std_eccsd_eae {
    val: 1758.71
  }
  at2_um_eccsd_eae {
    val: 1759.9
  }
  at2_um_eccsd_eae_unc {
    val: 3.19
  }
  at2_std_b5_ea0 {
    val: 1653.79
  }
  at2_um_b5_ea0 {
    val: 1653.63
  }
  at2_um_b5_ea0_unc {
    val: 1.28
  }
  at2_std_b6_ea0 {
    val: 1653.79
  }
  at2_um_b6_ea0 {
    val: 1653.59
  }
  at2_um_b6_ea0_unc {
    val: 1.67
  }
  at2_std_eccsd_ea0 {
    val: 1653.47
  }
  at2_um_eccsd_ea0 {
    val: 1654.34
  }
  at2_um_eccsd_ea0_unc {
    val: 3.31
  }
  at2_std_b5_hf0 {
    val: -14.02
  }
  at2_um_b5_hf0 {
    val: -13.86
  }
  at2_um_b5_hf0_unc {
    val: 1.28
  }
  at2_std_b6_hf0 {
    val: -14.02
  }
  at2_um_b6_hf0 {
    val: -13.82
  }
  at2_um_b6_hf0_unc {
    val: 1.67
  }
  at2_std_eccsd_hf0 {
    val: -13.7
  }
  at2_um_eccsd_hf0 {
    val: -14.57
  }
  at2_um_eccsd_hf0_unc {
    val: 3.31
  }
  at2_std_b5_hf298 {
    val: -23.3
  }
  at2_um_b5_hf298 {
    val: -23.14
  }
  at2_um_b5_hf298_unc {
    val: 1.3
  }
  at2_std_b6_hf298 {
    val: -23.29
  }
  at2_um_b6_hf298 {
    val: -23.09
  }
  at2_um_b6_hf298_unc {
    val: 1.68
  }
  at2_std_eccsd_hf298 {
    val: -22.98
  }
  at2_um_eccsd_hf298 {
    val: -23.84
  }
  at2_um_eccsd_hf298_unc {
    val: 3.31
  }
  at2_std_zpe {
    val: 105.24
  }
  at2_um_zpe {
    val: 105.56
  }
  at2_um_zpe_unc {
    val: 0.86
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}
bond_topo {
  atom: [ATOM_C, ATOM_C, ATOM_C, ATOM_C, ATOM_C, ATOM_C, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H, ATOM_H]
  bond {
    atom_b: 4
    bond_type: BOND_SINGLE
  }
  bond {
    atom_b: 5
    bond_type: BOND_SINGLE
  }
  bond {
    atom_b: 6
    bond_type: BOND_SINGLE
  }
  bond {
    atom_b: 7
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 1
    atom_b: 3
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 1
    atom_b: 5
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 1
    atom_b: 8
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 1
    atom_b: 9
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 2
    atom_b: 3
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 2
    atom_b: 4
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 2
    atom_b: 10
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 2
    atom_b: 11
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 3
    atom_b: 12
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 3
    atom_b: 13
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 4
    atom_b: 14
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 4
    atom_b: 15
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 5
    atom_b: 16
    bond_type: BOND_SINGLE
  }
  bond {
    atom_a: 5
    atom_b: 17
    bond_type: BOND_SINGLE
  }
  smiles: "C1CCCCC1"
  topo_id: 79308
  info: 15
}
}
